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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Neutral ceramidase' and Ligand = 'BDBM50392472'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neutral ceramidase


(Homo sapiens (Human))
BDBM50392472
PNG
(CHEMBL408217)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1
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CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Humboldt Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of recombinant human nCDase expressed in Sf9 cells using fluorescently-labeled acyl-NBD-C12-ceramide as substrate after 2 hrs by fluoresce...


Bioorg Med Chem 20: 6162-70 (2012)


Article DOI: 10.1016/j.bmc.2012.08.031
BindingDB Entry DOI: 10.7270/Q29Z960Z
More data for this
Ligand-Target Pair
Neutral ceramidase


(Homo sapiens (Human))
BDBM50392472
PNG
(CHEMBL408217)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1
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CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Humboldt Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of human recombinant neutral ceramidase using Acyl-NBD-C12-cer as substrate after 2 hrs by fluorescence assay


Bioorg Med Chem 21: 874-82 (2013)


Article DOI: 10.1016/j.bmc.2012.12.014
BindingDB Entry DOI: 10.7270/Q29Z9673
More data for this
Ligand-Target Pair